A theoretical analysis of vibrational spectra of phthalimide and isatin is carried out by the DFT/b3LYP method. The influence of intermolecular interaction in dimers of the compounds is estimated. It is shown that one can reliably interpret vibrational spectra of conjugated cyclic compounds, construct structural-dynamic models for dimers of such compounds, and predict a mechanism for intermolecular interaction based on nonempirical quantum calculations of the adiabatic potential.
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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 77, No. 1, pp. 28–33, January–February, 2010.
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Él’kin, M.D., Shal’nova, T.A. & Smirnov, A.P. Spectral manifestation of intermolecular interaction in phthalimide and isatin dimers. J Appl Spectrosc 77, 22–27 (2010). https://doi.org/10.1007/s10812-010-9288-6
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DOI: https://doi.org/10.1007/s10812-010-9288-6